Abstract
Understanding the interfacial properties of concentrated salt solutions is critical for various applications in physical, chemical and biological processes. This study aims to evaluate the interfacial properties of potassium chloride (KCl) solutions with concentrations ranging from 1 to 4M using the molecular dynamics simulation technique. We used two different water models, TIP4P/2005 and SPC/E to calculate the local density and angle distribution, viscosity, interfacial tension and surface potential of the salt solutions. The surface tension values predicted by the TIP4P/2005 model showed an incremental trend in agreement with experimental data. For viscosity, the predictions of TIP4P/2005 are close to the experimental data, while the predictions of SPC/E are in poor agreement with the measured viscosities. Our results show that the selection of water models significantly affects the structure properties of concentrated KCl solutions. Also, the TIP4P/2005 model compares very closely with the measured interfacial properties of salt solutions.
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